MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02315556

Type: Neutral
Formula: C₁₉H₁₆N₆

SMILES:

n1c(nc2nc(N)c(nc2c1N)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C19H16N6/c1-11-7-9-12(10-8-11)14-16(20)24-19-15(22-14)17(21)23-18(25-19)13-5-3-2-4-6-13/h2-10H,1H3,(H4,20,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.781 kcal/mol

Physical Properties
Molecular Weight: 328.379 g/mol	logS: -6.44304	SlogP: 3.22662	Reactive groups: 0

Topological Properties
Globularity: 0.0125739	Sterimol/B1: 2.78874	Sterimol/B2: 2.8751	Sterimol/B3: 4.57057
Sterimol/B4: 5.31938	Sterimol/L: 19.2325

Surface and Volume Properties
Accessible surface: 588.977	Positive charged surface: 365.408	Negative charged surface: 214.457	Volume: 312.875
Hydrophobic surface: 392.625	Hydrophilic surface: 196.352

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.